DSpace at KISTKIST Article2026

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dc.contributor.authorLee, Seul-
dc.contributor.authorLee, Jooyeon-
dc.contributor.authorYoon, Unghwi-
dc.contributor.authorKoo, Jahyun-
dc.contributor.authorYoon, Young Wook-
dc.contributor.authorCho, Yoonjae-
dc.contributor.authorHwang, Seung-Ryul-
dc.contributor.authorJeong, Keunhong-
dc.date.accessioned2026-02-26T06:00:08Z-
dc.date.available2026-02-26T06:00:08Z-
dc.date.created2026-02-26-
dc.date.issued2026-01-
dc.identifier.issn1758-2946-
dc.identifier.urihttps://pubs.kist.re.kr/handle/201004/154374-
dc.languageEnglish-
dc.publisherBMC-
dc.titleAdvancing chemical safety prediction: an integrated GNN framework with DFT-augmented cyclic compound solution-
dc.typeArticle-
dc.identifier.doi10.1186/s13321-026-01151-3-
dc.description.journalClass1-
dc.identifier.bibliographicCitationJournal of Cheminformatics, v.18-
dc.citation.titleJournal of Cheminformatics-
dc.citation.volume18-
dc.description.isOpenAccessY-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.identifier.wosid001695141500001-
dc.relation.journalWebOfScienceCategoryChemistry, Multidisciplinary-
dc.relation.journalWebOfScienceCategoryComputer Science, Information Systems-
dc.relation.journalWebOfScienceCategoryComputer Science, Interdisciplinary Applications-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaComputer Science-
dc.type.docTypeArticle-
dc.subject.keywordPlusLIQUID-
dc.subject.keywordPlusCORRELATED MOLECULAR CALCULATIONS-
dc.subject.keywordPlusGAUSSIAN-BASIS SETS-
dc.subject.keywordPlusSOLID-PHASE HEATS-
dc.subject.keywordPlusVAPOR-PRESSURE-
dc.subject.keywordPlusAPPROXIMATION-
dc.subject.keywordPlusBENCHMARK-
dc.subject.keywordAuthorDensity functional theory (DFT)-
dc.subject.keywordAuthorReal-time prediction system-
dc.subject.keywordAuthorData augmentation-
dc.subject.keywordAuthorGraph neural networks (GNN)-
dc.subject.keywordAuthorChemical safety prediction-
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